scholarly journals Dissolving uptake-hindering surface defects in metal–organic frameworks

2019 ◽  
Vol 10 (1) ◽  
pp. 153-160 ◽  
Author(s):  
Kai Müller ◽  
Nina Vankova ◽  
Ludger Schöttner ◽  
Thomas Heine ◽  
Lars Heinke
Keyword(s):  
Surface Defects ◽  
Metal Organic Frameworks ◽  
Humid Environment ◽  
Metal Organic ◽  
Limiting Surface

Performance-limiting surface defects in metal–organic frameworks caused by exposure to a humid environment can be dissolved by exposure to ethanol.

Promoting sulfur adsorption using surface Cu sites in metal–organic frameworks for lithium sulfur batteries

2018 ◽  
Vol 6 (11) ◽  
pp. 4811-4821 ◽  
Author(s):  
Avery E. Baumann ◽  
Gabrielle E. Aversa ◽  
Anindya Roy ◽  
Michael L. Falk ◽  
Nicholas M. Bedford ◽  
...  
Keyword(s):  
Surface Defects ◽  
Metal Organic Frameworks ◽  
Capacity Retention ◽  
Lithium Sulfur Batteries ◽  
Metal Organic ◽  
Sulfur Adsorption ◽  
Lithium Sulfur

Cu-rich surface defects on MOF crystallites lead to enhanced polysulfide uptake and improved capacity retention in lithium sulfur batteries.

Metal-Organic Frameworks

2021 ◽  
Author(s):  
Lars Öhrström ◽  
Francoise M. Amombo Noa
Keyword(s):  
Metal Organic Frameworks ◽  
Metal Organic

Substrate templated synthesis of single-phase and uniform Zr-porphyrin-based metal–organic frameworks

2020 ◽  
Vol 7 (1) ◽  
pp. 221-231
Author(s):  
Seong Won Hong ◽  
Ju Won Paik ◽  
Dongju Seo ◽  
Jae-Min Oh ◽  
Young Kyu Jeong ◽  
...  
Keyword(s):  
Chemical Bath Deposition ◽  
Single Phase ◽  
Metal Organic Frameworks ◽  
Templated Synthesis ◽  
Pore Structures ◽  
Phase Pure ◽  
Metal Organic ◽  
Cbd Method

We successfully demonstrate that the chemical bath deposition (CBD) method is a versatile method for synthesizing phase-pure and uniform MOFs by controlling their nucleation stages and pore structures.

Molecular Simulation Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks

2006 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
S. Wang ◽  
Q. Yang ◽  
C. Zhong
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Separation Of Co2

Controlling defects for smarter metal organic frameworks

2019 ◽  
Author(s):  
Biplab Das
Keyword(s):  
Metal Organic Frameworks ◽  
Metal Organic

Two-dimensional Metal-Organic Frameworks applied to fast-response luminescent sensing for nitro compounds in solution

2020 ◽  
Author(s):  
Caroline Moraes da Silva ◽  
Guilherme Arroyos ◽  
Regina Célia Galvão Frem
Keyword(s):  
Metal Organic Frameworks ◽  
Fast Response ◽  
Nitro Compounds ◽  
Two Dimensional ◽  
Metal Organic ◽  
Luminescent Sensing

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding

2019 ◽  
Author(s):  
Andrew Rosen ◽  
M. Rasel Mian ◽  
Timur Islamoglu ◽  
Haoyuan Chen ◽  
Omar Farha ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Frameworks ◽  
Redox Activity ◽  
Screening Methods ◽  
Bridging Ligands ◽  
Metal Centers ◽  
Computational Screening ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Metal−organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing as adsorbent materials due to their tunable functionality and ability to selectively bind small molecules. Through the use of computational screening methods based on periodic density functional theory, we investigate O<sub>2</sub> and N<sub>2</sub> adsorption at the coordinatively unsaturated metal sites of several MOF families. A variety of design handles are identified that can be used to modify the redox activity of the metal centers, including changing the functionalization of the linkers (replacing oxido donors with sulfido donors), anion exchange of bridging ligands (considering μ-Br<sup>-</sup>, μ-Cl<sup>-</sup>, μ-F<sup>-</sup>, μ-SH<sup>-</sup>, or μ-OH<sup>-</sup> groups), and altering the formal oxidation state of the metal. As a result, we show that it is possible to tune the O<sub>2</sub> affinity at the open metal sites of MOFs for applications involving the strong and/or selective binding of O<sub>2</sub>. In contrast with O<sub>2</sub> adsorption, N<sub>2</sub> adsorption at open metal sites is predicted to be relatively weak across the MOF dataset, with the exception of MOFs containing synthetically elusive V<sup>2+</sup> open metal sites. As one example from the screening study, we predict that exchanging the μ-Cl<sup>-</sup> ligands of M<sub>2</sub>Cl<sub>2</sub>(BBTA) (H<sub>2</sub>BBTA = 1<i>H</i>,5<i>H</i>-benzo(1,2-d:4,5-d′)bistriazole) with μ-OH<sup>-</sup> groups would significantly enhance the strength of O<sub>2</sub> adsorption at the open metal sites without a corresponding increase in the N<sub>2</sub> affinity. Experimental investigation of Co<sub>2</sub>Cl<sub>2</sub>(BBTA) and Co<sub>2</sub>(OH)<sub>2</sub>(BBTA) confirms that the former exhibits only weak physisorption, whereas the latter is capable of chemisorbing O<sub>2</sub> at room temperature. The chemisorption behavior is attributed to the greater electron-donating character of the μ-OH<sup>-</sup><sub> </sub>ligands and the presence of H-bonding interactions between the μ-OH<sup>-</sup> bridging ligands and the O<sub>2</sub> adsorbate.</p>

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

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